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	hartrees
Energy at 0K	-616.461763
Energy at 298.15K	-616.468704
Nuclear repulsion energy	199.705824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3130	3102	10.69
2	A	3083	3055	8.52
3	A	3050	3022	29.65
4	A	3043	3015	34.20
5	A	2997	2969	10.77
6	A	2971	2944	31.18
7	A	2950	2923	24.50
8	A	1642	1627	28.42
9	A	1457	1444	6.42
10	A	1448	1435	8.26
11	A	1430	1417	4.57
12	A	1360	1347	2.43
13	A	1306	1294	1.39
14	A	1271	1259	7.89
15	A	1254	1243	9.48
16	A	1207	1196	8.51
17	A	1110	1100	0.94
18	A	1052	1042	1.65
19	A	1014	1005	11.36
20	A	927	919	50.77
21	A	890	882	6.24
22	A	809	802	58.39
23	A	777	770	11.20
24	A	738	731	10.32
25	A	429	425	2.02
26	A	367	364	3.78
27	A	284	281	0.30
28	A	195	194	0.15
29	A	161	160	0.25
30	A	99	98	0.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.288	-0.843	1.119
C2	0.408	-0.009	0.419
H3	-0.633	1.276	-0.950
Cl4	-2.275	-0.194	-0.027
C5	-0.660	0.454	-0.234
H6	1.763	1.404	-0.457
H7	2.156	0.934	1.202
C8	1.794	0.544	0.232
H9	3.799	-0.085	-0.379
H10	2.848	-1.371	0.400
H11	2.482	-0.889	-1.271
C12	2.788	-0.510	-0.285

	H1	C2	H3	Cl4	C5	H6	H7	C8	H9	H10	H11	C12
H1		1.0956	3.1018	2.8819	2.1003	3.1159	2.5794	2.2314	3.8917	2.7115	3.2450	2.8867
C2	1.0956		2.1475	2.7270	1.3351	2.1443	2.1339	1.5036	3.4836	2.7944	2.8164	2.5317
H3	3.1018	2.1475		2.3895	1.0909	2.4495	3.5390	2.7977	4.6710	4.5772	3.8072	3.9163
Cl4	2.8819	2.7270	2.3895		1.7525	4.3640	4.7345	4.1441	6.0851	5.2746	4.9660	5.0797
C5	2.1003	1.3351	1.0909	1.7525		2.6120	3.1967	2.4998	4.4935	4.0052	3.5711	3.5807
H6	3.1159	2.1443	2.4495	4.3640	2.6120		1.7681	1.1027	2.5232	3.1003	2.5377	2.1783
H7	2.5794	2.1339	3.5390	4.7345	3.1967	1.7681		1.1055	2.4969	2.5364	3.0898	2.1669
C8	2.2314	1.5036	2.7977	4.1441	2.4998	1.1027	1.1055		2.1877	2.1920	2.1882	1.5382
H9	3.8917	3.4836	4.6710	6.0851	4.4935	2.5232	2.4969	2.1877		1.7786	1.7829	1.1007
H10	2.7115	2.7944	4.5772	5.2746	4.0052	3.1003	2.5364	2.1920	1.7786		1.7779	1.1015
H11	3.2450	2.8164	3.8072	4.9660	3.5711	2.5377	3.0898	2.1882	1.7829	1.7779		1.1004
C12	2.8867	2.5317	3.9163	5.0797	3.5807	2.1783	2.1669	1.5382	1.1007	1.1015	1.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	119.224	H1	C2	C8	117.442
C2	C5	H3	124.243	C2	C5	Cl4	123.496
C2	C8	H6	109.761	C2	C8	H7	108.781
C2	C8	C12	112.663	H3	C5	Cl4	112.261
C5	C2	C8	123.328	H6	C8	H7	106.388
H6	C8	C12	110.048	H7	C8	C12	108.992
C8	C12	H9	110.906	C8	C12	H10	111.199
C8	C12	H11	110.961	H9	C12	H10	107.741
H9	C12	H11	108.196	H10	C12	H11	107.694

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)

using model chemistry: PBEPBE/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.125
2	C	-0.058
3	H	0.165
4	Cl	-0.054
5	C	-0.226
6	H	0.127
7	H	0.143
8	C	-0.264
9	H	0.125
10	H	0.124
11	H	0.131
12	C	-0.337

	x	y	z	Total
	2.046	0.477	-0.026	2.101
CHELPG
AIM
ESP

	x	y	z
x	13.190	0.268	0.598
y	0.268	6.821	-0.728
z	0.598	-0.728	6.454

<r²>	239.910
(<r²>)^1/2	15.489

All results from a given calculation for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CHClCHCH₂CH₃ ((E)-1-Chloro-1-butene)